[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C22H23NO5 — CID 9456977

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESCCC[C@H](NC(=O)COC(=O)Cc1coc2cc(O)ccc12)c1ccccc1
InChIInChI=1S/C22H23NO5/c1-2-6-19(15-7-4-3-5-8-15)23-21(25)14-28-22(26)11-16-13-27-20-12-17(24)9-10-18(16)20/h3-5,7-10,12-13,19,24H,2,6,11,14H2,1H3,(H,23,25)/t19-/m0/s1
InChIKeyYYWYKBXWKRQFCD-IBGZPJMESA-N
MW381.43 g/mol
LogP3.88
Rot. Bonds8

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 9456977) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID9456977
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESCCC[C@H](NC(=O)COC(=O)Cc1coc2cc(O)ccc12)c1ccccc1
InChIInChI=1S/C22H23NO5/c1-2-6-19(15-7-4-3-5-8-15)23-21(25)14-28-22(26)11-16-13-27-20-12-17(24)9-10-18(16)20/h3-5,7-10,12-13,19,24H,2,6,11,14H2,1H3,(H,23,25)/t19-/m0/s1
InChIKeyYYWYKBXWKRQFCD-IBGZPJMESA-N
XLogP3.88
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7414762
(2-anilino-2-oxoethyl) 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807183
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985731
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 9456943
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901969
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251987
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415387
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8952946
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 42899513
[2-(4-methoxyanilino)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807175
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7807088
[2-(4-fluoroanilino)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415410

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 9456977) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is CCC[C@H](NC(=O)COC(=O)Cc1coc2cc(O)ccc12)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is YYWYKBXWKRQFCD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23NO5/c1-2-6-19(15-7-4-3-5-8-15)23-21(25)14-28-22(26)11-16-13-27-20-12-17(24)9-10-18(16)20/h3-5,7-10,12-13,19,24H,2,6,11,14H2,1H3,(H,23,25)/t19-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 381.43 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 9456977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).